eng URI http://hdl.handle.net/10795/3081 wastewater analytical chemistry Comparison of chromatograms obtained in reserved phase (RP) liquid chromatography and hydrophilic interaction liquid chromatography (HILIC) can provide valuable information for the identification and confirmation of suspect and non-target compounds. The plausibility of the obtained chromatographic retention times (RTs) in both modes as well as the ψomparison of the MS/MS spectra are strong points to be considered. This work presents the development of a novel automatic approach for the identification of common peaks between RP and HILIC chromatograms. The core of the program is written in R-project while a simple and user friendly graphical user interface (GUI) was built in JAVA. The first step consists of the introduction of the target chromatograms of the same sample (one obtained by RP and one by HILIC) plus the corresponding blank chromatograms. Blank subtraction was performed first using an algorithm to find in each scan the common m/z features (with a given mass accuracy). This algorithm also considers the RTs (a tolerance interval is applied), so the subtraction takes place even with slight drifts in the RTs between target and blank chromatograms. After blank subtraction, two different lists are obtained with the detected peaks in both RP and HILIC modes. Subsequently, m/z values are compared and matches are listed. The developed workflow was validated with solvent standards and with spiked wastewater samples with a mixture of compounds with a wide range of physicochemical properties. Successful results were obtained for 26 out of the 27 evaluated substances, allowing the recording of the corresponding RTs in both RP and HILIC mode. 1 pp. LOMv1.0 creator LOMv1.0subject matter expert LOMv1.0 Project Final Beneficiary LOMv1.0 Project Executing Organisation 2015 Digital Library of the Operational Programme "Education and Lifelong Learning" abstract types Text Liquid chromatography Wastewater Workflow Contaminants Emerging pollutant 1807998 application/pdf http://repository.edulll.gr/edulll/bitstream/10795/3081/2/3081_2.2.4%20PeakTrams%20CEST%202015.pdf URI http://hdl.handle.net/10795/3081 LOMv1.0creator 2016-05-10T09:40:24Z LOMv1.0validator 2016-05-10T09:40:24Z LOMv1.0 gre no no Copyright EYD-EPEDBM (Operational Programme "Education and Lifelong Learning")